2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole

C25H30BrN3O2S2 — CID 98341470

About 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole

2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole (PubChem CID 98341470) has the molecular formula C25H30BrN3O2S2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
• PubChem CID: 98341470
• Molecular Formula: C25H30BrN3O2S2
• Molecular Weight: 548.57 g/mol
• Exact Mass: 547.10
• IUPAC Name: 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
• SMILES: C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(Br)c2)n3C2CCCC2)C1
• InChI: InChI=1S/C25H30BrN3O2S2/c1-18-6-5-13-28(16-18)33(30,31)22-11-12-24-23(15-22)27-25(29(24)21-9-2-3-10-21)32-17-19-7-4-8-20(26)14-19/h4,7-8,11-12,14-15,18,21H,2-3,5-6,9-10,13,16-17H2,1H3/t18-/m1/s1
• InChIKey: ORYCRUQEHSCHSC-GOSISDBHSA-N
• XLogP: 6.63
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?

The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole (CID 98341470) is 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole.

What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?

The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole is C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(Br)c2)n3C2CCCC2)C1.

What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?

The InChIKey is ORYCRUQEHSCHSC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30BrN3O2S2/c1-18-6-5-13-28(16-18)33(30,31)22-11-12-24-23(15-22)27-25(29(24)21-9-2-3-10-21)32-17-19-7-4-8-20(26)14-19/h4,7-8,11-12,14-15,18,21H,2-3,5-6,9-10,13,16-17H2,1H3/t18-/m1/s1.

What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?

2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole has a molecular weight of 548.57 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole is sourced from PubChem (CID 98341470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).